单嘧磺隆分子的结构与热力学性质的理论计算  

Theoretical Calculation on the Structures and Thermodynamic Property of Herbicidal Monosulfuron

作　　者：江文世[1,2] 

机构地区：[1]西昌学院轻化工程学院,四川西昌615013 [2]四川师范大学先进功能材料四川省高校重点实验室,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2013年第3期430-434,共5页Journal of Sichuan Normal University（Natural Science）

基　　金：四川省教育厅自然科学青年基金(07ZB080);先进功能材料四川省高校重点实验室开放课题基金(KFKT2010-01)资助项目

摘　　要：在B3LYP/6-31G*水平对单嘧磺隆分子进行几何优化和频率计算.计算结果表明,该分子中存在N—H…N分子内氢键,从而使分子更加稳定.使用含时密度泛函理论方法计算第一激发态的电子垂直跃迁能,得到最低能量激发的吸收波长为339 nm,溶剂效应使其蓝移.在298.15 K,标准压力下,该化合物分子的生成反应为放热的自发过程,标准摩尔生成焓和标准摩尔生成自由能分别为-939.910和-588.470 kJ.mol-1.The structure optimization and frequency calculation have been carried out at theoretical level of B3LYP/6 - 31G ＊. The computed results showed that the intra-molecular hydrogen bond N--H...N could stabilize the molecule. The first vertical excited state electronic transition energy was calculated by time-dependent density function theory, and absorption wavelength of the lowest energy excitation was obtained at 339 nm, and solvent effect made it blue-shifted. The formation reaction of Herbicidal Monosulfuron molecule was exothermic and spontaneous at 298.15 K and standard pressure, and standard molar enthalpy of formation and standard molar free energy of formation being -939. 910 and -588.470 kJ mol-1 , respectively.

关 键 词：单嘧磺隆 氢键 热力学性质 密度泛函理论 

分 类 号：O642[理学—物理化学]